Pressure dependence of the structural and optoelectronic properties of Pb-free perovskites LiSnX3 (X = Br and Cl): A DFT approach

Mohammed Noor S. Rammoo; Hameed T. Abdulla; Bewar M. Ahmad; Nawzad A. Abdulkareem

doi:10.1371/journal.pone.0313266

Peer Review History

Original SubmissionMay 5, 2024
12 Jun 2024 Decision Letter - Anand Pal, Editor PONE-D-24-17093Pressure dependence of the structural and optoelectronic properties of Pb-free perovskites LiSnX3 (X=Br and Cl): A DFT approach.PLOS ONE Dear Dr. RAMOO, Thank you for submitting your manuscript to PLOS ONE. After careful consideration, we feel that it has merit but does not fully meet PLOS ONE’s publication criteria as it currently stands. Therefore, we invite you to submit a revised version of the manuscript that addresses the points raised during the review process. Please submit your revised manuscript by Jul 26 2024 11:59PM. If you will need more time than this to complete your revisions, please reply to this message or contact the journal office at plosone@plos.org. When you're ready to submit your revision, log on to https://www.editorialmanager.com/pone/ and select the 'Submissions Needing Revision' folder to locate your manuscript file. 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Please do not edit.] Reviewers' comments: Reviewer's Responses to Questions Comments to the Author 1. Is the manuscript technically sound, and do the data support the conclusions? The manuscript must describe a technically sound piece of scientific research with data that supports the conclusions. Experiments must have been conducted rigorously, with appropriate controls, replication, and sample sizes. The conclusions must be drawn appropriately based on the data presented. Reviewer #1: No Reviewer #2: Partly ******** 2. Has the statistical analysis been performed appropriately and rigorously? Reviewer #1: No Reviewer #2: Yes ****** 3. Have the authors made all data underlying the findings in their manuscript fully available? The PLOS Data policy requires authors to make all data underlying the findings described in their manuscript fully available without restriction, with rare exception (please refer to the Data Availability Statement in the manuscript PDF file). The data should be provided as part of the manuscript or its supporting information, or deposited to a public repository. For example, in addition to summary statistics, the data points behind means, medians and variance measures should be available. If there are restrictions on publicly sharing data—e.g. participant privacy or use of data from a third party—those must be specified. Reviewer #1: No Reviewer #2: Yes ****** 4. Is the manuscript presented in an intelligible fashion and written in standard English? PLOS ONE does not copyedit accepted manuscripts, so the language in submitted articles must be clear, correct, and unambiguous. Any typographical or grammatical errors should be corrected at revision, so please note any specific errors here. Reviewer #1: No Reviewer #2: Yes ****** 5. Review Comments to the Author Please use the space provided to explain your answers to the questions above. You may also include additional comments for the author, including concerns about dual publication, research ethics, or publication ethics. (Please upload your review as an attachment if it exceeds 20,000 characters) Reviewer #1: In this paper, authors have investigated structural and optoelectronic properties of LiSnX3 (X=Br, Cl) under the influence of hydrostatic pressure. However, in the current form manuscript is not publishable due to following reasons: 1. The major problem in this manuscript is the language which is not clearly readable or sentences are incomplete, e.g. in abstract first line “This research investigates the properties of free lead halide perovskites”, third line “By using ab-initio first principle calculations, employing the general gradient approximation (GGA) within the framework of density functional theory (DFT).” and so on. 2. The novelty of the paper is not clearly drawn. 3. What is the importance of calculating the total energy of the studied structures in Table 1? Generally, researchers are more interested on the formation energy/cohesive energy. 4. GGA band gap calculations up to five decimal places doesn’t make any sense. 5. Authors may have considered more advanced hybrid functional for the calculations of band structure. 6. The stability (energetical, dynamical, mechanical and thermal) of the studied structures are not considered in the study. Under hydrostatic pressure whether these structures remain stable or not? 7. Figure 4: Not shown which band structures corresponds to which applied pressure? Similarly, Figure 5 and Figure 6 DOS are not labeled for different value of pressure. Reviewer #2: Article Ref.# PONE-D-24-17093; Pressure dependence of the structural and optoelectronic properties of Pb-free perovskites LiSnX3 (X=Br and Cl): A DFT approach. The authors have studied the properties of free lead halide perovskites LiSnX3 (X = Br and Cl) under hydrostatic pressures by the (GGA) within the framework of (DFT). The obtained results showed a decreasing tendency in the energy band gap as pressure rises. Also, there is a noted decrease in the energy band gap when transitioning the halogen atom from Cl to Br under constant pressure. In addition, the optical properties have been envisaged when combining the density functional perturbation theory (DFPT) with the Kramer-Kronig relation. This paper contains interesting results, but some questions are still arising: • The authors should ‘explain’ why choosing the ‘LiSnX3 (X = Br and Cl)’ materials? • The authors are asked to give the motivation of their work. • How to explain the observed p-type behavior? • Why using the substantial (14 x 14 x 14) k-points. A justification is needed. • The authors have stated that: ‘this is the first theoretical investigation study of the structural and optoelectronic properties of LiSnX3 (X=Br and Cl) under hydrostatic pressures.’ Please provide some more explanations. • Figures should be interpreted to be clearer for readers. • Why did the authors use the ABINIT code instead of others like Quantum Espresso, Castep, Vasp, Wein2K and so on…? • The authors are asked to provide and elaborate the explanations and comparison with the other theoretical and/or experimental works in the literature for the lead halide perovskites LiSnX3 (X = Br and Cl). • To enrich the discussion and improve the Introduction section, some other works are suggested as references to the studied topic. See for example: Journal of the Korean Ceramic Society, 2024, 61(1), pp. 189–200; J. of Inorganic and Organometallic Polymers and Materials, 2023, 33(10), pp. 3049–3059; J. of the Korean Ceramic Society, 2023, 60(2), pp. 424–433; Optical and Quantum Electronics, 2023, 55(9), 839; Computational Condensed Matter, 2022, 33, e00617; ****** 6. PLOS authors have the option to publish the peer review history of their article (what does this mean?). If published, this will include your full peer review and any attached files. If you choose “no”, your identity will remain anonymous but your review may still be made public. Do you want your identity to be public for this peer review? For information about this choice, including consent withdrawal, please see our Privacy Policy. Reviewer #1: No Reviewer #2: No ******** [NOTE: If reviewer comments were submitted as an attachment file, they will be attached to this email and accessible via the submission site. Please log into your account, locate the manuscript record, and check for the action link "View Attachments". If this link does not appear, there are no attachment files.] While revising your submission, please upload your figure files to the Preflight Analysis and Conversion Engine (PACE) digital diagnostic tool, https://pacev2.apexcovantage.com/. PACE helps ensure that figures meet PLOS requirements. To use PACE, you must first register as a user. Registration is free. Then, login and navigate to the UPLOAD tab, where you will find detailed instructions on how to use the tool. If you encounter any issues or have any questions when using PACE, please email PLOS at figures@plos.org. Please note that Supporting Information files do not need this step. https://doi.org/10.1371/journal.pone.0313266.r001
Revision 1
4 Jul 2024 Author Response Reviewer #1: In this paper, authors have investigated structural and optoelectronic properties of LiSnX3 (X=Br, Cl) under the influence of hydrostatic pressure. However, in the current form manuscript is not publishable due to following reasons: 1. The major problem in this manuscript is the language which is not clearly readable or sentences are incomplete, e.g., in abstract first line “This research investigates the properties of free lead halide perovskites”, third line “By using ab-initio first principal calculations, employing the general gradient approximation (GGA) within the framework of density functional theory (DFT).” and so on. Answer; The abstract and the other grammatical mistakes in the manuscript are revised according to the comment of reviewers to improve the manuscript in terms of language. 2. The novelty of the paper is not clearly drawn. Answer; The of the work has been mentioned at the end of the conclusion. 3. What is the importance of calculating the total energy of the studied structures in Table 1? Generally, researchers are more interested on the formation energy/cohesive energy. Answer; We calculated the formation energy of LiSnX3.The results are added to the manuscripts and possible explanations regarding the obtained formation energy are mentioned. The calculated formation energy studies the stability of perovskites. Please see figure 4. Grade thanks for the comments which improved our manuscript. 4. GGA band gap calculations up to five decimal places doesn’t make any sense. Answer; We removed the last three decimal from the value of the energy bandgap . 5. Authors may have considered more advanced hybrid functional for the calculations of band structure. Answer; We agree with your opinion that hybrid functional is necessary for the energy bandgap, However, our goal in this research is to note the effect of hydrostatic pressure on the energy bandgap. Therefore, calculating the energy band structures using different method can be considered as another work. We chose GGA which is more accurate compare to LDA according to the literature. 6. The stability (energetical, dynamical, mechanical and thermal) of the studied structures are not considered in the study. Under hydrostatic pressure whether these structures remain stable or not? Answer; We calculated the formation energy for the stability of the perovskites. 7. Figure 4: Not shown which band structures corresponds to which applied pressure? Similarly, Figure 5 and Figure 6 DOS are not labeled for different value of pressure. Answer; This point has been taken into consideration in the manuscript. We appreciate the comment which improved the quality of the electronic properties. Reviewer #2: Article Ref.# PONE-D-24-17093; Pressure dependence of the structural and optoelectronic properties of Pb-free perovskites LiSnX3 (X=Br and Cl): A DFT approach. The authors have studied the properties of free lead halide perovskites LiSnX3 (X = Br and Cl) under hydrostatic pressures by the (GGA) within the framework of (DFT). The obtained results showed a decreasing tendency in the energy band gap as pressure rises. Also, there is a noted decrease in the energy band gap when transitioning the halogen atom from Cl to Br under constant pressure. In addition, the optical properties have been envisaged when combining the density functional perturbation theory (DFPT) with the Kramer-Kronig relation. This paper contains interesting results, but some questions are still arising: • The authors should ‘explain’ why choosing the ‘LiSnX3 (X = Br and Cl)’ materials? Answer; The significance of the cubic free lead halide perovskites LiSnX₃ (X = Br and Cl) under hydrostatic pressures using density functional theory (DFT) primarily lies in their potential applications and the fundamental understanding of their properties under varying conditions. Traditional lead halide perovskites have shown great promise in photovoltaic and optoelectronic applications but suffer from toxicity issues due to the presence of lead. Substituting lead with tin (LiSnX₃) addresses these environmental and health concerns while still maintaining desirable perovskite properties. Studying LiSnX₃ under hydrostatic pressure using DFT helps in understanding their structural stability and possible phase transitions. Under pressure, materials can undergo changes in crystal structure that can alter their electronic, optical, and mechanical properties. DFT calculations provide insights into these transformations and help predict the behavior of these materials under different pressure conditions. The electronic properties of materials, such as band structure and density of states, are crucial for their performance in electronic and optoelectronic devices. DFT allows for the precise calculation of these properties under varying pressures, which can lead to the discovery of pressure-tunable electronic characteristics. For instance, the bandgap of perovskites can be sensitive to pressure, impacting their light absorption and emission properties. Pressure can also affect the optical properties of perovskites. Understanding how these properties change under hydrostatic pressure can be essential for applications in photodetectors, light-emitting diodes, and solar cells. DFT helps predict these changes and guides the design of pressure-tuned optical devices. The mechanical robustness of materials under pressure is important for their durability and reliability in practical applications. DFT studies can provide insights into the mechanical properties of LiSnX₃, such as bulk modulus, shear modulus, and elastic constants, and how these properties evolve with pressure. Hydrostatic pressure can influence the chemical stability and reactivity of materials. DFT can help predict the pressure conditions under which LiSnX₃ remains chemically stable, which is important for their long-term application in various devices. • The authors are asked to give the motivation of their work. Answer; The research is motivated before the conclusion as below: The investigation of the structural and optoelectronic properties of cubic free lead halide perovskites, specifically LiSnX₃ (X = Br and Cl), under hydrostatic pressures presents a compelling area of research due to the potential these materials hold for next-generation optoelectronic applications. Lead-free halide perovskites are particularly attractive owing to their reduced toxicity and environmental impact compared to their lead-containing counterparts. By applying hydrostatic pressure, we can systematically tune the electronic band structure and explore phase transitions, offering insights into their stability and electronic behavior under different conditions. Understanding how these properties evolve with pressure not only deepens our fundamental knowledge of perovskite materials but also aids in the design of more efficient and robust optoelectronic devices, such as solar cells, LEDs, and photodetectors. This research bridges the gap between theoretical predictions and practical applications, paving the way for safer, more sustainable technologies in the rapidly advancing field of materials science. • How to explain the observed p-type behavior? Answer; The observed p-type behavior in LiSnX₃ perovskites is primarily due to the intrinsic defects, particularly Sn vacancies, which introduce acceptor states near the valence band. These defects, combined with the electronic structure and bonding characteristics revealed by DFT calculations, explain the majority carrier holes and the resulting p-type conductivity in these materials. DFT calculations show that the Fermi level is near the valence band maximum (VBM), indicating holes as the majority carriers. The defect states introduced by Sn vacancies are close to the VBM. Sn vacancies have low formation energies, meaning they are likely to form and contribute to p-type conductivity. The bonding between Sn and X (Br, Cl) results in significant overlap of orbitals at the VBM, facilitating hole formation. Optical absorption studies show strong absorption near the band edge, suggesting high hole mobility. • Why using the substantial (14 x 14 x 14) k-points. A justification is needed. Answer; For the calculation of structural and electronic properties, 8x8x8 k-points are enough, but optical properties need to be more accurate and smoother. Therefore, larger k-points should be used. Because of that 14x14x14 have been employed. • The authors have stated that: ‘this is the first theoretical investigation study of the structural and optoelectronic properties of LiSnX3 (X=Br and Cl) under hydrostatic pressures.’ Please provide some more explanations. Answer; According to the literature the investigation of the structural and optoelectronic properties of the studied perovskites is not available specially in the experimental field. This states the novelty of our work • Figures should be interpreted to be clearer for readers. Answer; The figures are interpreted. • Why did the authors use the ABINIT code instead of others like Quantum Espresso, Castep, Vasp, Wein2K and so on…? Answer; It is certainly correct and possible to use one of the above computational codes instead of ABINIT for the calculations. We used ABINIT which is easily available, accurate and the results are appropriate. We also have Quantum espresso which we can use for the future works • The authors are asked to provide and elaborate the explanations and comparison with the other theoretical and/or experimental works in the literature for the lead halide perovskites LiSnX3 (X = Br and Cl). Answer; The lattice constants of LiSnX3 which are the initial parameters of the compounds are compared to other theoretical available works. For other calculations there are neither theoretical nor experimental results available in literature to compare with. • To enrich the discussion and improve the Introduction section, some other works are suggested as references to the studied topic. See for example: Journal of the Korean Ceramic Society, 2024, 61(1), pp. 189–200; J. of Inorganic and Organometallic Polymers and Materials, 2023, 33(10), pp. 3049–3059; J. of the Korean Ceramic Society, 2023, 60(2), pp. 424–433; Optical and Quantum Electronics, 2023, 55(9), 839; Computational Condensed Matter, 2022, 33, e00617; Answer; As recommended, the above references are mentioned in the manuscript which enrich the manuscript academically and scientifically. Attachments Attachment Submitted filename: Authors Answers to the Reviewer_comments LiSnX3.docx https://doi.org/10.1371/journal.pone.0313266.r002
27 Sep 2024 Decision Letter - Anand Pal, Editor PONE-D-24-17093R1Pressure dependence of the structural and optoelectronic properties of Pb-free perovskites LiSnX3 (X=Br and Cl): A DFT approach.PLOS ONE Dear Dr. RAMOO, Thank you for submitting your manuscript to PLOS ONE. After careful consideration, we feel that it has merit but does not fully meet PLOS ONE’s publication criteria as it currently stands. Therefore, we invite you to submit a revised version of the manuscript that addresses the points raised during the review process. Please submit your revised manuscript by Nov 11 2024 11:59PM. If you will need more time than this to complete your revisions, please reply to this message or contact the journal office at plosone@plos.org. When you're ready to submit your revision, log on to https://www.editorialmanager.com/pone/ and select the 'Submissions Needing Revision' folder to locate your manuscript file. 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Any changes to the reference list should be mentioned in the rebuttal letter that accompanies your revised manuscript. If you need to cite a retracted article, indicate the article’s retracted status in the References list and also include a citation and full reference for the retraction notice. Additional Editor Comments: Authors have satisfactorily addressed most of the comments of the previous report. I still found lots of grammatical and language issue in the manuscript. I suggest authors once again go through with the whole text of the manuscript. [Note: HTML markup is below. Please do not edit.] Reviewers' comments: Reviewer's Responses to Questions Comments to the Author 1. 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Reviewer #1: (No Response) Reviewer #2: Yes ****** 4. Have the authors made all data underlying the findings in their manuscript fully available? The PLOS Data policy requires authors to make all data underlying the findings described in their manuscript fully available without restriction, with rare exception (please refer to the Data Availability Statement in the manuscript PDF file). The data should be provided as part of the manuscript or its supporting information, or deposited to a public repository. For example, in addition to summary statistics, the data points behind means, medians and variance measures should be available. If there are restrictions on publicly sharing data—e.g. participant privacy or use of data from a third party—those must be specified. Reviewer #1: (No Response) Reviewer #2: Yes ****** 5. Is the manuscript presented in an intelligible fashion and written in standard English? PLOS ONE does not copyedit accepted manuscripts, so the language in submitted articles must be clear, correct, and unambiguous. Any typographical or grammatical errors should be corrected at revision, so please note any specific errors here. Reviewer #1: (No Response) Reviewer #2: Yes ****** 6. Review Comments to the Author Please use the space provided to explain your answers to the questions above. You may also include additional comments for the author, including concerns about dual publication, research ethics, or publication ethics. (Please upload your review as an attachment if it exceeds 20,000 characters) Reviewer #1: Authors have satisfactorily addressed most of the comments of the previous report. I still found lots of grammatical and language issue in the manuscript. I suggest authors once again go through with the whole text of the manuscript. Reviewer #2: Based on the submitted revised version of this work, the authors have addressed the requested points. Accept. ****** 7. PLOS authors have the option to publish the peer review history of their article (what does this mean?). If published, this will include your full peer review and any attached files. If you choose “no”, your identity will remain anonymous but your review may still be made public. Do you want your identity to be public for this peer review? For information about this choice, including consent withdrawal, please see our Privacy Policy. Reviewer #1: No Reviewer #2: No ******** [NOTE: If reviewer comments were submitted as an attachment file, they will be attached to this email and accessible via the submission site. Please log into your account, locate the manuscript record, and check for the action link "View Attachments". If this link does not appear, there are no attachment files.] While revising your submission, please upload your figure files to the Preflight Analysis and Conversion Engine (PACE) digital diagnostic tool, https://pacev2.apexcovantage.com/. PACE helps ensure that figures meet PLOS requirements. To use PACE, you must first register as a user. Registration is free. Then, login and navigate to the UPLOAD tab, where you will find detailed instructions on how to use the tool. If you encounter any issues or have any questions when using PACE, please email PLOS at figures@plos.org. Please note that Supporting Information files do not need this step. https://doi.org/10.1371/journal.pone.0313266.r003
Revision 2
15 Oct 2024 Author Response We improved the whole manuscript in terms of Language and uploaded into the author's centers under the name of "Grammatically Improved Manuscript Recent Draft" as requested by the reviewer. Please inform us if there anything else to be done for the publication process. Attachments Attachment Submitted filename: Authors Answers to the Reviewer_comments LiSnX3.docx https://doi.org/10.1371/journal.pone.0313266.r004
22 Oct 2024 Decision Letter - Anand Pal, Editor Pressure dependence of the structural and optoelectronic properties of Pb-free perovskites LiSnX3 (X=Br and Cl): A DFT approach. PONE-D-24-17093R2 Dear Dr. RAMOO, We’re pleased to inform you that your manuscript has been judged scientifically suitable for publication and will be formally accepted for publication once it meets all outstanding technical requirements. Within one week, you’ll receive an e-mail detailing the required amendments. When these have been addressed, you’ll receive a formal acceptance letter and your manuscript will be scheduled for publication. An invoice will be generated when your article is formally accepted. Please note, if your institution has a publishing partnership with PLOS and your article meets the relevant criteria, all or part of your publication costs will be covered. Please make sure your user information is up-to-date by logging into Editorial Manager at Editorial Manager® and clicking the ‘Update My Information' link at the top of the page. If you have any questions relating to publication charges, please contact our Author Billing department directly at authorbilling@plos.org. If your institution or institutions have a press office, please notify them about your upcoming paper to help maximize its impact. If they’ll be preparing press materials, please inform our press team as soon as possible -- no later than 48 hours after receiving the formal acceptance. Your manuscript will remain under strict press embargo until 2 pm Eastern Time on the date of publication. For more information, please contact onepress@plos.org. Kind regards, Anand Pal Academic Editor PLOS ONE Additional Editor Comments (optional): Reviewers' comments: https://doi.org/10.1371/journal.pone.0313266.r005
Formally Accepted
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Pressure dependence of the structural and optoelectronic properties of Pb-free perovskites LiSnX₃ (X = Br and Cl): A DFT approach

Pressure dependence of the structural and optoelectronic properties of Pb-free perovskites LiSnX₃ (X = Br and Cl): A DFT approach

Peer Review History

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